3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 0 0 0 0 0 0999 V2000
-1.6697 -0.5680 -2.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 -0.6953 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 0.6709 -2.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 3.3583 1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3290 2.5368 -0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 1.0791 -1.2367 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 -4.1462 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 -1.4655 -0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 1.2372 -0.5054 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8101 1.1229 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 1.3633 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 1.4620 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 1.2829 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1768 -3.7845 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 -3.8538 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6491 0.8505 -2.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 -2.9954 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 -2.8252 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 -3.2409 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 1.6991 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9799 0.9696 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4796 1.4557 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 -4.4806 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 0.8913 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8277 -0.6250 -2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8714 1.0652 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -2.0933 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 1.3045 2.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 -0.4371 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3463 -2.6268 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6824 -1.4715 2.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0132 -1.7357 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 0.4179 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5232 0.9750 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 1.9155 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 0.5595 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 1.0845 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 2.4404 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0793 2.0250 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5620 -0.2928 -3.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 3.7287 2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1827 1.8417 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 1.2859 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7315 -3.7166 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 -4.8586 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5843 1.2906 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3667 1.3970 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 -2.9262 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5862 -2.9921 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9574 2.6381 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9417 0.7793 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 1.6410 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -5.1830 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 -4.5103 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5989 -1.2459 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 -1.0635 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6051 -0.7603 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1202 -1.1874 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3883 -1.8796 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7609 0.9499 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 1.3742 3.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3826 -2.8303 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 -0.7747 3.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 2.1653 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 -1.2400 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9234 2.1822 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 -0.1687 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4896 -0.5078 -3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 0.1042 -3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2254 -1.2383 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 4.4750 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8817 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3249 4.2105 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 1.8241 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3638 0.8199 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1389 2.3704 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 2 0 0 0 0
2 33 2 0 0 0 0
3 37 1 0 0 0 0
3 40 1 0 0 0 0
4 38 1 0 0 0 0
4 41 1 0 0 0 0
5 39 1 0 0 0 0
5 42 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 54 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
8 55 1 0 0 0 0
9 24 1 0 0 0 0
9 33 1 0 0 0 0
9 64 1 0 0 0 0
10 11 1 0 0 0 0
10 21 2 0 0 0 0
11 12 1 0 0 0 0
11 22 2 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 23 2 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 25 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 27 2 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 30 2 0 0 0 0
20 24 2 3 0 0 0
20 50 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 29 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 2 0 0 0 0
26 60 1 0 0 0 0
27 31 1 0 0 0 0
27 59 1 0 0 0 0
28 61 1 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 66 1 0 0 0 0
36 37 2 0 0 0 0
36 67 1 0 0 0 0
37 39 1 0 0 0 0
38 39 2 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(1-ethylindol-3-yl)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
4.2 InChl
InChI=1S/C33H34N4O5/c1-5-37-20-23(25-11-7-9-13-28(25)37)16-27(33(39)34-15-14-21-19-35-26-12-8-6-10-24(21)26)36-32(38)22-17-29(40-2)31(42-4)30(18-22)41-3/h6-13,16-20,35H,5,14-15H2,1-4H3,(H,34,39)(H,36,38)
4.3 InChlKey
NXOSDYCOZDAYTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C2=CC=CC=C21)C=C(C(=O)NCCC3=CNC4=CC=CC=C43)NC(=O)C5=CC(=C(C(=C5)OC)OC)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
